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CsTlHRhSBr

Alexandria ALEX

Alex-ID: agm002084789 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
CsTlHRhSBr
Alex-ID
agm002084789
Elements
6
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
162.97
ų
Cell a
5.6600
Å
Cell b
3.9086
Å
Cell c
7.3755
Å
α angle
90.00
°
β angle
92.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTlHRhSBr
Cs
1.00 · 16.7%
Tl
1.00 · 16.7%
H
1.00 · 16.7%
Rh
1.00 · 16.7%
S
1.00 · 16.7%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3394
eV/atom
Formation energy
-0.5552
eV/atom
Corrected total energy
-22.9453
eV
Raw total energy
-22.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_252_spg6

Decomposition

Tl2H2S CsH2Br Tl2Rh3S2 Rh17S15 CsBr

Computed at

2021-11-09 13:14:47.491386

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002084789).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002084789
data_agm002084789
_cell_length_a     5.66004
_cell_length_b     3.90865
_cell_length_c     7.37551
_cell_angle_alpha  90.00000
_cell_angle_beta   92.84996
_cell_angle_gamma  90.00000
_cell_volume       162.96725
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cs1 Cs 0.49094 0.50000 0.36512 1.00000
  Tl1 Tl 0.67528 0.00000 0.86649 1.00000
  H1 H 0.15664 0.50000 0.95041 1.00000
  Rh1 Rh 0.04364 0.00000 0.63842 1.00000
  S1 S 0.18038 0.50000 0.76627 1.00000
  Br1 Br 0.98181 0.00000 0.27470 1.00000
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